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AdjustBondOrdersAction.java

/* $Revision: 8201 $ $Author: egonw $ $Date: 2007-04-16 10:40:19 +0200 (Mon, 16 Apr 2007) $
 *
 *  Copyright (C) 2003-2007  The JChemPaint project
 *
 *  Contact: jchempaint-devel@lists.sf.net
 *
 *  This program is free software; you can redistribute it and/or
 *  modify it under the terms of the GNU Lesser General Public License
 *  as published by the Free Software Foundation; either version 2.1
 *  of the License, or (at your option) any later version.
 *  All we ask is that proper credit is given for our work, which includes
 *  - but is not limited to - adding the above copyright notice to the beginning
 *  of your source code files, and to any copyright notice that you may distribute
 *  with programs based on this work.
 *
 *  This program is distributed in the hope that it will be useful,
 *  but WITHOUT ANY WARRANTY; without even the implied warranty of
 *  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 *  GNU Lesser General Public License for more details.
 *
 *  You should have received a copy of the GNU Lesser General Public License
 *  along with this program; if not, write to the Free Software
 *  Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
 */
package org.openscience.cdk.applications.jchempaint.action;

import org.openscience.cdk.ChemModel;
import org.openscience.cdk.applications.undoredo.AdjustBondOrdersEdit;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.tools.SaturationChecker;
import org.openscience.cdk.tools.manipulator.ChemModelManipulator;

import javax.swing.*;
import javax.swing.undo.UndoableEdit;
import java.awt.event.ActionEvent;
import java.util.HashMap;
import java.util.Iterator;
import java.util.List;


/**
 * Triggers the adjustment of BondOrders
 *
 * @cdk.module jchempaint
 * @author     steinbeck
 */
00048 public class AdjustBondOrdersAction extends JCPAction
{

      private static final long serialVersionUID = -2930750443449102916L;

00053       public void actionPerformed(ActionEvent e)
      {
        HashMap changedBonds = null;
        ChemModel model = (ChemModel) jcpPanel.getJChemPaintModel().getChemModel();
            logger.debug("Adjusting bondorders: ", type);
            if (type.equals("clear"))
            {
                  try
                  {
                        SaturationChecker satChecker = new SaturationChecker();
                changedBonds = new HashMap();
                        List containersList = ChemModelManipulator.getAllAtomContainers(model);
                        Iterator iterator = containersList.iterator();
                        while(iterator.hasNext())
                        {
                              IAtomContainer ac = (IAtomContainer)iterator.next();
                    IAtomContainer containerCopy = (IAtomContainer) ac.clone();
                                                  
                    Iterator bonds = ac.bonds();
                    while (bonds.hasNext()) {
                        IBond bond = (IBond) bonds.next();
                        bond.setOrder(1.0);
                    }

                     for (int j=0; j<containerCopy.getBondCount(); j++) {
                         org.openscience.cdk.interfaces.IBond bondCopy = containerCopy.getBond(j);
                         org.openscience.cdk.interfaces.IBond bond = ac.getBond(j);
                            if (bond.getOrder() != bondCopy.getOrder()) {
                                double[] bondOrders = new double[2];
                                bondOrders[0] = bond.getOrder();
                                bondOrders[1] = bondCopy.getOrder();
                                changedBonds.put(bond, bondOrders);
                            }
                        }
                        }
                        jcpPanel.getJChemPaintModel().fireChange();
                  } catch (Exception exc)
                  {
                        String error = "Could not adjust bondorders.";
                        logger.error(error);
                        logger.debug(exc);
                        JOptionPane.showMessageDialog(jcpPanel, error);
                  }
            } else
            {
                  try
                  {
                        SaturationChecker satChecker = new SaturationChecker();
                changedBonds = new HashMap();
                        List containersList = ChemModelManipulator.getAllAtomContainers(model);
                        Iterator iterator = containersList.iterator();
                        while(iterator.hasNext())
                        {
                              IAtomContainer ac = (IAtomContainer)iterator.next();
                    IAtomContainer containerCopy = (IAtomContainer) ac.clone();
                              satChecker.saturate(ac);
                    for (int j=0; j<containerCopy.getBondCount(); j++) {
                        org.openscience.cdk.interfaces.IBond bondCopy = containerCopy.getBond(j);
                        org.openscience.cdk.interfaces.IBond bond = ac.getBond(j);
                        if (bond.getOrder() != bondCopy.getOrder()) {
                            double[] bondOrders = new double[2];
                            bondOrders[0] = bond.getOrder();
                            bondOrders[1] = bondCopy.getOrder();
                            changedBonds.put(bond, bondOrders);
                        }
                    }
                        }
                        jcpPanel.getJChemPaintModel().fireChange();
                  } catch (Exception exc)
                  {
                        String error = "Could not adjust bondorders.";
                        logger.error(error);
                        logger.debug(exc);
                        JOptionPane.showMessageDialog(jcpPanel, error);
                  }
            }
        UndoableEdit  edit = new AdjustBondOrdersEdit(changedBonds);
        jcpPanel.getUndoSupport().postEdit(edit);
      }
}


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